C20H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J7M5
FormulaC20H18N4O2
IUPAC InChI Key
NSXWIXTYZQCRNG-LVCXCXRVSA-N
IUPAC InChI
InChI=1S/C20H18N4O2/c25-19-10-14(13-24(19)16-6-2-1-3-7-16)20(26)23-22-12-15-11-21-18-9-5-4-8-17(15)18/h1-9,11-12,14,21H,10,13H2,(H,23,26)/b22-12+/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@H]1CN(C(=O)C1)c1ccccc1)N/N=C/c1c[nH]c2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824516
ChEMBL ID 3211634
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:02:03 (hh:mm:ss)

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